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Energy Prediction on MD17 Toluene
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0.09
MAE (kcal/mol)
GDML
0.0864
0.1107
0.135
0.1593
Feb 22, 2019
Jun 21, 2019
Oct 18, 2019
Feb 14, 2020
Jun 12, 2020
Oct 9, 2020
Feb 5, 2021
MAE (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol)
GDML
Training Supervision=f...
2019.02
0.09
SchNet
Training Supervision=e...
2019.02
0.09
PaiNN
Training Supervision=f...
2021.02
0.095
PaiNN
Training Supervision=e...
2021.02
0.097
FCHL19
Training Supervision=e...
2021.02
0.098
PhysNet
Training Supervision=e...
2019.02
0.1
PhysNet-ens5
Training Supervision=e...
2019.02
0.1
sGDML
Training Supervision=f...
2021.02
0.1
PhysNet
Training Supervision=e...
2021.02
0.1
DimeNet
Training Supervision=e...
2021.02
0.102
SchNet
Training Supervision=e...
2021.02
0.12
HIP-NN
Training Supervision=e...
2019.02
0.14
DTNN
Training Supervision=e...
2019.02
0.18
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